2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid

• ChemBase编号: 38859
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: C(C(SCCc1ccncc1)(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C(C(SCCc1ccncc1)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-16(2,3)23-15(22)19-13(14(20)21)17(4,5)24-11-8-12-6-9-18-10-7-12/h6-7,9-10,13H,8,11H2,1-5H3,(H,19,22)(H,20,21)
• InChIKey: RCRDVXUYLINCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• IUPAC传统名: 2-[(tert-butoxycarbonyl)amino]-3-methyl-3-{[2-(pyridin-4-yl)ethyl]sulfanyl}butanoic acid
• 别名: Boc-S-[2-(4-pyridyl)ethyl]-DL-penicillamine

登记号

• MDL号: MFCD02682564
• PubChem SID: 161002166
• PubChem CID: 46737354

理论计算性质

• Acid pKa: 3.8587065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3410896
• LogD (pH = 7.4): -0.11596282
• Log P: 1.4978983
• 摩尔折射率: 94.0089 cm^3
• 极化性: 36.958405 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false